3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-3.8851 1.5219 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7935 -1.3548 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -0.1715 -0.3298 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6260 -0.5474 0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4489 -0.8664 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 1.2860 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 1.7362 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 0.9625 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -0.5692 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 -1.2183 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -0.3413 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 0.8797 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7902 -1.3508 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 1.0910 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 -1.1393 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 0.0817 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 -0.9040 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -1.9509 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 -0.5979 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 1.6109 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 1.8180 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 2.8046 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 1.5722 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -0.0679 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 -1.6418 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 -2.2246 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 -0.6434 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 1.6701 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -2.3059 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5959 -1.7898 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 2.0399 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 -1.9250 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 0.2459 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-(hydroxymethyl)piperidin-4-one
4.2 InChl
InChI=1S/C13H17NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
4.3 InChlKey
VTYYMGLCWOHJQM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC(C1=O)CO)CC2=CC=CC=C2
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
